Molecule card · MolClass #50492
17511586
17511586: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17511586Mitochondrial Fusion · compound_name
- MolClass ID
- 50492
- InChIKey
- GEPLYSVALNSRPV-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(N=Nc2nc1cc(c(cc1n2(C))Br)Br)c(c3)OC
- Standard InChI
- InChI=1S/C16H14Br2N4O2/c1-22-14-8-11(18)10(17)7-13(14)19-16(22)21-20-12-5-4-9(23-2)6-15(12)24-3/h4-8H,1-3H3
- Stored Murcko scaffold
- N(=Nc1nc2ccccc2[nH]1)c3ccccc3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 454.116 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.337
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 17511586